3-(6,6-dimethyl-5-methylideneheptyl)dithiolane

C13H24S2 — CID 58218959

IUPAC3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
SMILESC=C(CCCCC1CCSS1)C(C)(C)C
InChIInChI=1S/C13H24S2/c1-11(13(2,3)4)7-5-6-8-12-9-10-14-15-12/h12H,1,5-10H2,2-4H3
InChIKeyGMMUMEMKEWGSHY-UHFFFAOYSA-N
MW244.47 g/mol
LogP5.30
Rot. Bonds5

About 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane

3-(6,6-dimethyl-5-methylideneheptyl)dithiolane (PubChem CID 58218959) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane.

Molecular Properties

Compound Name3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
PubChem CID58218959
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Name3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
SMILESC=C(CCCCC1CCSS1)C(C)(C)C
InChIInChI=1S/C13H24S2/c1-11(13(2,3)4)7-5-6-8-12-9-10-14-15-12/h12H,1,5-10H2,2-4H3
InChIKeyGMMUMEMKEWGSHY-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane?
The IUPAC name of 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane (CID 58218959) is 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane.
What is the SMILES notation for 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane?
The canonical SMILES for 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane is C=C(CCCCC1CCSS1)C(C)(C)C.
What is the InChIKey of 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane?
The InChIKey is GMMUMEMKEWGSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-11(13(2,3)4)7-5-6-8-12-9-10-14-15-12/h12H,1,5-10H2,2-4H3.
What are the key properties of 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane?
3-(6,6-dimethyl-5-methylideneheptyl)dithiolane has a molecular weight of 244.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-5-methylideneheptyl)dithiolane is sourced from PubChem (CID 58218959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).